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Showing results 12036 to 12055 of 19349 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jan-2018	R	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-650.403651087; Eh
29-Jan-2018	R_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-803.930713522; Eh
1-Dec-2017	/Racemization/BnNH2 BnNH2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-326.892549497; Eh
1-Dec-2017	/Racemization/BnNH3 BnNH3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-327.364025657; Eh
1-Dec-2017	/Racemization/CC_Alk CC_Alk	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.399402698; Eh
1-Dec-2017	/Racemization/Ensemble Ensemble	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-783.847573025; Eh
1-Dec-2017	/Racemization/EnsembleBn_OCC EnsembleBn_OCC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-783.847601737; Eh
1-Dec-2017	/Racemization/Ep_Alk Ep_Alk	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-267.772995968; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC TS_CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2214.95562318; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/Next Next	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2214.94492594; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Ax TS_Ax	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2215.44947194; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Eq TS_Eq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2215.44043036; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC FC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.91683779; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC_H FC_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.94080460; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/TS_FC_H TS_FC_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.91103706; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/After After	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2215.50824931; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Before Before	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2215.51032479; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2215.00017560; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/TS_Insertion TS_Insertion	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2215.49396577; Eh
1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/No_CO2/FC_Alter FC_Alter	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.92621103; Eh

Showing results 12036 to 12055 of 19349 < previous next >